vasp
6.2.1
16May21 (build Apr 11 2022 11:03:26) complex parallel
Lin64
2024 06 02
21:14:34
(Si)8 (Fd-3m) ~ Si (GPU)
0
Normal
Normal (blocked Davidson)
F
1
2
1
200
2
2
0.00001000
-0.02000000
800
3
1
245.34500000
1.11000000
Auto
1
0.20000000
1
F
F
1
0.00000000 2.70931500 2.70931500
2.70931500 0.00000000 2.70931500
2.70931500 2.70931500 0.00000000
39.77484538
-0.18454849 0.18454849 0.18454849
0.18454849 -0.18454849 0.18454849
0.18454849 0.18454849 -0.18454849
0.37500000 0.37500000 0.37500000
0.62500000 0.62500000 0.62500000
1
2
5 5 5
0.00000000 0.00000000 0.00000000
0.20000000 0.00000000 0.00000000
0.00000000 0.20000000 0.00000000
0.00000000 0.00000000 0.20000000
0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000
0.20000000 0.00000000 0.00000000
0.40000000 0.00000000 0.00000000
0.20000000 0.20000000 0.00000000
0.40000000 0.20000000 0.00000000
-0.40000000 0.20000000 0.00000000
-0.20000000 0.20000000 0.00000000
0.40000000 0.40000000 0.00000000
-0.40000000 0.40000000 0.00000000
-0.40000000 0.40000000 0.20000000
0.00800000
0.06400000
0.06400000
0.04800000
0.19200000
0.19200000
0.09600000
0.04800000
0.09600000
0.19200000
(Si)8 (Fd-3m) ~ Si (GPU)
F
normal
245.34500000
322.06900000
0.00001000
38
11
9
-1
-1
8.00000000
0
0
0
0
0.00000000
1
0.20000000
0.50000000
T
T
T
-0.00050000
-100
2
F
0
2
1
1
F
1.00000000 1.00000000
-1.00000000
F
0.00000000 0.00000000 1.00000000
F
0.00000000 0.00000000 0.00000000
F
F
F
200
-5
2
245.34500000
T
F
0.00100000
0.00000028
0.30000000
4
0.40000000
0.40000000
1.00000000
0.10000000
1.60000000
1.00000000
4
F
-45
100.00000000
1
1
5
F
F
0
1.00000000
-100.00000000 -100.00000000 -100.00000000
0.00000000
16
16
16
32
32
32
F
800
2
0
3
0.00000000
-0.02000000
1
0.50000000
-3.00000000
1.00000000
0.00010000
0.00010000
1
800
256
16.00000000
2
0.00001000
0
1.11000000
301
10.00000000
-10.00000000
0.00000000
1
F
F
F
F
F
F
F
F
0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
3
4
-1
T
F
F
F
F
F
3
-1
F
28.08500000
0.00000000
1.00000000
T
T
F
0
F
0
--
1
F
F
F
F
F
F
-1.00000000
0
0
0.00000000
0.00000000
0.00000000
1.00000000
1.00000000
1.00000000
1.00000000
1
1
1
F
F
F
0
0
F
0.00000000
0.00000000
0
F
-0.84910000
0.12340000
1.00000000
0.00000000
0
11.93245361
1.00000000
F
F
F
F
0
0.10000000
-1.00000000
0.00200000
-0.10000000
0.00000000
0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
F
0.00000000 0.00000000 0.00000000
T
F
F
F
T
0
0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000
F
F
F
F
T
0
-1 0 0 0
F
F
F
F
F
F
2
F
F
F
F
F
F
-2.00000000
-2.00000000
-1.00000000
F
-1
0.00000000
0
0
-1
-1
-1
200
1
3
4
0
-30.00000000
-30.00000000
-200.00000000
0
-0.10000000
F
F
F
F
F
F
F
1
1
1
2800
0
-1
-1
0.80000001
1.00000000
0.00000000
0.00000000 0.00000000 0.00000000
0.00000000
0.00000000
0.00000000
F
2
1
ion
element
atomtype
Si 1
Si 1
type
atomspertype
element
mass
valence
pseudopotential
2Si 28.08500000 4.00000000 PAW_PBE Si 05Jan2001
0.00000000 2.70931500 2.70931500
2.70931500 0.00000000 2.70931500
2.70931500 2.70931500 0.00000000
39.77484538
-0.18454849 0.18454849 0.18454849
0.18454849 -0.18454849 0.18454849
0.18454849 0.18454849 -0.18454849
0.37500000 0.37500000 0.37500000
0.62500000 0.62500000 0.62500000
3.38536887
-229.04312351
-10.90691424
-18.57702965
176.24759923
-141.06103558
-0.00252372
12.89918294
206.12257231
-0.93590335
-0.93337963
-0.93506211
-10.87325271
-10.87353444
-10.87334662
-10.94707772
-10.94735659
-10.94717067
-10.94731762
-10.94759649
-10.94741058
-10.94731798
-10.94759686
-10.94741094
-10.81374754
-10.81404483
-10.81384663
-10.75324660
-10.75421260
-10.75356860
-10.75439034
-10.75523751
-10.75467273
-10.75461563
-10.75544673
-10.75489266
-10.75463910
-10.75546526
-10.75491449
3.38536887
-229.04312351
-14.97320509
-17.90720809
1050.33998858
-1015.39396518
0.00082432
6.71410897
206.12257231
-10.75463883
-10.75546314
-10.75491360
0.00000000 2.70931500 2.70931500
2.70931500 0.00000000 2.70931500
2.70931500 2.70931500 0.00000000
39.77484538
-0.18454849 0.18454849 0.18454849
0.18454849 -0.18454849 0.18454849
0.18454849 0.18454849 -0.18454849
0.37500000 0.37500000 0.37500000
0.62500000 0.62500000 0.62500000
-0.00000000 0.00000000 -0.00000000
0.00000000 -0.00000000 0.00000000
26.00561059 0.00000000 0.00000000
0.00000000 26.00561059 0.00000000
-0.00000000 0.00000000 26.00561059
-10.75463883
-10.75546314
-10.75491360
3.23201106
-225.53097902
-14.74505011
-18.13462162
1050.29133777
-1015.34534917
0.00030567
3.33848232
206.12257231
-10.77129079
-10.77159646
-10.77139268
-10.76360402
-10.76394072
-10.76371626
-10.75962424
-10.76004653
-10.75976500
3.23201106
-225.53097902
-15.52110532
-18.11488989
949.87957135
-914.90164282
0.00041942
4.07441591
206.12257231
-10.75962700
-10.76004641
-10.75976680
0.00000000 2.75150657 2.75150657
2.75150657 0.00000000 2.75150657
2.75150657 2.75150657 0.00000000
41.66214801
-0.18171863 0.18171863 0.18171863
0.18171863 -0.18171863 0.18171863
0.18171863 0.18171863 -0.18171863
0.37500000 0.37500000 0.37500000
0.62500000 0.62500000 0.62500000
0.00000000 0.00000000 0.00000000
-0.00000000 -0.00000000 -0.00000000
-16.21862990 -0.00000000 -0.00000000
0.00000000 -16.21862990 0.00000000
0.00000000 0.00000000 -16.21862990
-10.75962700
-10.76004641
-10.75976680
3.29254041
-226.93020059
-15.62074410
-18.02858533
979.96596447
-944.97926111
0.00075599
5.41140533
206.12257231
-10.76555261
-10.76630860
-10.76580461
-10.76432381
-10.76496127
-10.76453629
-10.76367061
-10.76420165
-10.76384763
3.29254041
-226.93020059
-15.30370012
-18.03599431
1013.56127903
-978.58740149
0.00053246
5.11670021
206.12257231
-10.76367208
-10.76420454
-10.76384957
0.00000000 2.73454114 2.73454114
2.73454114 0.00000000 2.73454114
2.73454114 2.73454114 0.00000000
40.89624010
-0.18284603 0.18284603 0.18284603
0.18284603 -0.18284603 0.18284603
0.18284603 0.18284603 -0.18284603
0.37500000 0.37500000 0.37500000
0.62500000 0.62500000 0.62500000
0.00000000 0.00000000 0.00000000
-0.00000000 -0.00000000 -0.00000000
-0.18327454 -0.00000000 -0.00000000
-0.00000000 -0.18327454 -0.00000000
0.00000000 -0.00000000 -0.18327454
-10.76367208
-10.76420454
-10.76384957
band
kpoint
spin
eigene
occ
-6.1844 1.0000
5.6465 1.0080
5.6465 1.0080
5.6465 1.0080
8.1958 -0.0000
8.1958 -0.0000
8.1958 -0.0000
8.7649 -0.0000
13.4133 0.0000
-5.6766 1.0000
2.6534 1.0000
5.0724 1.0000
5.0724 1.0000
7.7925 -0.0000
8.9879 -0.0000
8.9879 -0.0000
11.5187 0.0000
12.7378 0.0000
-4.3433 1.0000
-0.5577 1.0000
4.5288 1.0000
4.5289 1.0000
7.1915 -0.0000
9.0687 -0.0000
9.0687 -0.0000
13.4427 0.0000
14.6231 0.0000
-5.5015 1.0000
3.0023 1.0000
4.1812 1.0000
4.1813 1.0000
7.1155 -0.0000
9.5001 -0.0000
10.4898 -0.0000
10.4898 -0.0000
12.5968 0.0000
-4.3821 1.0000
0.3695 1.0000
3.0565 1.0000
3.6795 1.0000
7.4319 -0.0000
9.7202 -0.0000
10.5124 -0.0000
11.0514 -0.0000
15.7580 0.0000
-3.5209 1.0000
-0.9910 1.0000
2.2626 1.0000
3.9543 1.0000
7.7037 -0.0000
10.1998 -0.0000
10.4313 -0.0000
13.1559 0.0000
13.9220 0.0000
-4.8608 1.0000
1.1876 1.0000
2.6994 1.0000
4.8075 1.0000
8.4931 -0.0000
9.6061 -0.0000
9.9291 -0.0000
11.3010 0.0000
11.8076 0.0000
-3.5207 1.0000
-0.5039 1.0000
2.9923 1.0000
2.9923 1.0000
6.2622 -0.0040
6.9972 -0.0000
14.0674 0.0000
14.0675 0.0000
16.4531 0.0000
-2.3448 1.0000
-1.7417 1.0000
1.6608 1.0000
3.1082 1.0000
6.7089 -0.0000
8.7983 -0.0000
13.6436 0.0000
14.2107 0.0000
14.2490 0.0000
-3.0941 1.0000
-0.8820 1.0000
1.7417 1.0000
2.7100 1.0000
9.0315 -0.0000
9.4353 -0.0000
10.0150 -0.0000
13.3613 0.0000
14.0304 0.0000
0.00000000 0.00000000 0.00000000
5.82275289
gridpoints
spin
energy
total
integrated
-8.1844 0.0000 0.0000
-8.0956 0.0000 0.0000
-8.0068 0.0000 0.0000
-7.9180 0.0000 0.0000
-7.8292 -0.0000 -0.0000
-7.7405 -0.0000 -0.0000
-7.6517 -0.0000 -0.0000
-7.5629 -0.0000 -0.0000
-7.4741 -0.0000 -0.0000
-7.3853 -0.0000 -0.0000
-7.2965 -0.0000 -0.0000
-7.2077 -0.0000 -0.0000
-7.1189 -0.0000 -0.0000
-7.0301 -0.0000 -0.0000
-6.9413 -0.0000 -0.0000
-6.8525 -0.0000 -0.0000
-6.7637 -0.0000 -0.0000
-6.6750 -0.0002 -0.0000
-6.5862 -0.0011 -0.0001
-6.4974 -0.0030 -0.0004
-6.4086 -0.0016 -0.0005
-6.3198 0.0147 0.0008
-6.2310 0.0465 0.0049
-6.1422 0.0628 0.0105
-6.0534 0.0351 0.0136
-5.9646 -0.0134 0.0124
-5.8758 -0.0034 0.0121
-5.7870 0.1599 0.0263
-5.6982 0.4484 0.0661
-5.6094 0.6590 0.1246
-5.5207 0.6493 0.1823
-5.4319 0.4582 0.2230
-5.3431 0.2039 0.2411
-5.2543 0.0149 0.2424
-5.1655 -0.0623 0.2369
-5.0767 -0.0272 0.2345
-4.9879 0.2027 0.2525
-4.8991 0.5934 0.3051
-4.8103 0.7685 0.3734
-4.7215 0.4736 0.4154
-4.6327 0.0645 0.4212
-4.5439 0.1698 0.4362
-4.4552 1.0302 0.5277
-4.3664 1.9555 0.7014
-4.2776 1.8812 0.8684
-4.1888 0.9187 0.9500
-4.1000 0.1187 0.9605
-4.0112 -0.1107 0.9507
-3.9224 -0.0976 0.9420
-3.8336 -0.1085 0.9324
-3.7448 -0.0501 0.9279
-3.6560 0.4441 0.9674
-3.5672 1.4014 1.0918
-3.4784 1.9411 1.2642
-3.3897 1.3716 1.3859
-3.3009 0.4827 1.4288
-3.2121 0.4502 1.4688
-3.1233 1.1749 1.5731
-3.0345 1.5303 1.7090
-2.9457 1.0021 1.7980
-2.8569 0.2636 1.8214
-2.7681 -0.0683 1.8153
-2.6793 -0.0979 1.8066
-2.5905 -0.0564 1.8016
-2.5017 0.1029 1.8107
-2.4129 0.4654 1.8521
-2.3242 0.7727 1.9207
-2.2354 0.6635 1.9796
-2.1466 0.2663 2.0032
-2.0578 -0.0224 2.0012
-1.9690 -0.0626 1.9957
-1.8802 0.1466 2.0087
-1.7914 0.5446 2.0571
-1.7026 0.7891 2.1271
-1.6138 0.5942 2.1799
-1.5250 0.2028 2.1979
-1.4362 -0.0261 2.1956
-1.3474 -0.0971 2.1869
-1.2587 -0.1350 2.1750
-1.1699 0.0163 2.1764
-1.0811 0.7524 2.2432
-0.9923 1.9991 2.4207
-0.9035 2.7683 2.6665
-0.8147 2.2579 2.8670
-0.7259 1.0941 2.9642
-0.6371 0.5074 3.0092
-0.5483 0.6696 3.0687
-0.4595 0.7878 3.1386
-0.3707 0.4830 3.1815
-0.2819 0.1112 3.1914
-0.1931 -0.0373 3.1881
-0.1044 -0.0414 3.1844
-0.0156 -0.0458 3.1803
0.0732 -0.0815 3.1731
0.1620 -0.0006 3.1730
0.2508 0.4827 3.2159
0.3396 1.2636 3.3281
0.4284 1.5680 3.4673
0.5172 1.0157 3.5575
0.6060 0.2701 3.5815
0.6948 -0.0602 3.5761
0.7836 -0.0804 3.5690
0.8724 -0.0587 3.5638
0.9611 -0.0254 3.5615
1.0499 0.1687 3.5765
1.1387 0.5512 3.6254
1.2275 0.7785 3.6946
1.3163 0.5438 3.7429
1.4051 0.1030 3.7520
1.4939 -0.0029 3.7517
1.5827 0.5838 3.8036
1.6715 1.6526 3.9503
1.7603 2.2320 4.1485
1.8491 1.6461 4.2947
1.9379 0.5401 4.3426
2.0266 -0.0644 4.3369
2.1154 0.1684 4.3518
2.2042 0.9638 4.4374
2.2930 1.5082 4.5713
2.3818 1.1296 4.6716
2.4706 0.4195 4.7089
2.5594 0.6258 4.7644
2.6482 1.8592 4.9295
2.7370 2.6637 5.1660
2.8258 2.1596 5.3578
2.9146 1.6989 5.5087
3.0034 2.4613 5.7272
3.0921 3.1836 6.0099
3.1809 2.4256 6.2252
3.2697 0.9006 6.3052
3.3585 -0.0538 6.3004
3.4473 -0.2039 6.2823
3.5361 0.2067 6.3007
3.6249 0.9719 6.3870
3.7137 1.5052 6.5206
3.8025 1.4548 6.6498
3.8913 1.3862 6.7729
3.9801 1.5558 6.9110
4.0689 1.4770 7.0422
4.1576 1.1108 7.1408
4.2464 0.7260 7.2053
4.3352 0.4223 7.2428
4.4240 0.4600 7.2836
4.5128 0.8280 7.3571
4.6016 0.9843 7.4445
4.6904 0.8059 7.5161
4.7792 0.7075 7.5789
4.8680 0.7397 7.6446
4.9568 0.7990 7.7155
5.0456 0.9758 7.8022
5.1344 1.0090 7.8918
5.2231 0.6232 7.9471
5.3119 0.1487 7.9603
5.4007 -0.0514 7.9557
5.4895 -0.0172 7.9542
5.5783 0.1020 7.9633
5.6671 0.1905 7.9802
5.7559 0.1653 7.9949
5.8447 0.0645 8.0006
5.9335 -0.0129 7.9994
6.0223 -0.0257 7.9972
6.1111 0.0571 8.0022
6.1999 0.2432 8.0238
6.2887 0.3798 8.0576
6.3774 0.2904 8.0833
6.4662 0.0946 8.0917
6.5550 0.1144 8.1019
6.6438 0.4443 8.1414
6.7326 0.7357 8.2067
6.8214 0.6473 8.2642
6.9102 0.4272 8.3021
6.9990 0.5001 8.3465
7.0878 0.7881 8.4165
7.1766 0.9328 8.4993
7.2654 0.9233 8.5813
7.3542 1.1208 8.6808
7.4429 1.4493 8.8095
7.5317 1.4598 8.9391
7.6205 1.4540 9.0682
7.7093 1.8061 9.2286
7.7981 1.8390 9.3919
7.8869 1.1129 9.4907
7.9757 0.2961 9.5170
8.0645 -0.0165 9.5155
8.1533 0.0406 9.5191
8.2421 0.1326 9.5309
8.3309 0.2218 9.5506
8.4197 0.4629 9.5917
8.5084 0.7080 9.6545
8.5972 0.6476 9.7120
8.6860 0.4692 9.7537
8.7748 0.6011 9.8071
8.8636 1.2434 9.9175
8.9524 2.4561 10.1356
9.0412 3.4913 10.4456
9.1300 3.0302 10.7146
9.2188 1.4238 10.8410
9.3076 0.5529 10.8901
9.3964 1.0996 10.9878
9.4852 1.9838 11.1639
9.5739 2.3120 11.3692
9.6627 2.2666 11.5704
9.7515 2.0508 11.7525
9.8403 1.7472 11.9077
9.9291 1.8147 12.0688
10.0179 2.2141 12.2654
10.1067 2.3151 12.4710
10.1955 2.0013 12.6487
10.2843 1.7609 12.8050
10.3731 2.2719 13.0067
10.4619 3.3702 13.3060
10.5507 3.5220 13.6187
10.6394 2.0933 13.8046
10.7282 0.4595 13.8454
10.8170 -0.1908 13.8284
10.9058 0.1248 13.8395
10.9946 0.9468 13.9236
11.0834 1.5443 14.0607
11.1722 1.4284 14.1875
11.2610 1.0296 14.2790
11.3498 0.8282 14.3525
11.4386 0.7267 14.4170
11.5274 0.5955 14.4699
11.6162 0.4671 14.5114
11.7050 0.4926 14.5551
11.7937 0.6992 14.6172
11.8825 0.7318 14.6822
11.9713 0.4190 14.7194
12.0601 0.0835 14.7268
12.1489 -0.0406 14.7232
12.2377 -0.0428 14.7194
12.3265 -0.0369 14.7161
12.4153 -0.0019 14.7159
12.5041 0.1583 14.7300
12.5929 0.4551 14.7704
12.6817 0.7095 14.8334
12.7705 0.6834 14.8941
12.8592 0.3612 14.9261
12.9480 0.1071 14.9356
13.0368 0.3855 14.9699
13.1256 1.1451 15.0716
13.2144 1.8097 15.2322
13.3032 2.1422 15.4224
13.3920 2.2220 15.6197
13.4808 1.8651 15.7853
13.5696 1.2210 15.8938
13.6584 0.7523 15.9605
13.7472 0.5891 16.0129
13.8360 0.9913 16.1009
13.9247 2.1482 16.2916
14.0135 3.2776 16.5827
14.1023 3.4385 16.8880
14.1911 2.7749 17.1343
14.2799 1.8691 17.3003
14.3687 0.9367 17.3835
14.4575 0.2840 17.4087
14.5463 0.2112 17.4275
14.6351 0.4282 17.4655
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2.4706 0.0181 0.0595 0.0034
2.5594 0.0213 0.0953 0.0062
2.6482 0.0434 0.2930 0.0173
2.7370 0.0481 0.4260 0.0237
2.8258 0.0337 0.3504 0.0185
2.9146 0.0419 0.2806 0.0147
3.0034 0.0799 0.4104 0.0220
3.0921 0.0953 0.5355 0.0282
3.1809 0.0613 0.4140 0.0208
3.2697 0.0167 0.1577 0.0071
3.3585 -0.0032 -0.0083 -0.0009
3.4473 -0.0041 -0.0359 -0.0018
3.5361 -0.0014 0.0422 0.0020
3.6249 -0.0003 0.1913 0.0092
3.7137 -0.0000 0.2961 0.0142
3.8025 -0.0000 0.2881 0.0139
3.8913 -0.0000 0.2791 0.0138
3.9801 -0.0000 0.3160 0.0162
4.0689 -0.0000 0.2984 0.0166
4.1576 0.0000 0.2205 0.0144
4.2464 0.0000 0.1411 0.0108
4.3352 0.0000 0.0823 0.0066
4.4240 0.0000 0.0960 0.0066
4.5128 0.0000 0.1762 0.0114
4.6016 0.0000 0.2094 0.0136
4.6904 0.0000 0.1713 0.0119
4.7792 0.0000 0.1505 0.0116
4.8680 0.0000 0.1571 0.0130
4.9568 0.0000 0.1683 0.0154
5.0456 0.0000 0.2038 0.0207
5.1344 0.0000 0.2101 0.0220
5.2231 0.0000 0.1297 0.0136
5.3119 -0.0000 0.0309 0.0032
5.4007 -0.0000 -0.0107 -0.0012
5.4895 -0.0000 -0.0035 -0.0001
5.5783 -0.0000 0.0216 0.0032
5.6671 -0.0000 0.0403 0.0058
5.7559 -0.0000 0.0351 0.0050
5.8447 -0.0003 0.0145 0.0019
5.9335 -0.0008 -0.0000 -0.0005
6.0223 -0.0008 -0.0029 -0.0009
6.1111 0.0032 0.0019 0.0023
6.1999 0.0124 0.0112 0.0097
6.2887 0.0193 0.0178 0.0150
6.3774 0.0148 0.0138 0.0114
6.4662 0.0048 0.0047 0.0036
6.5550 0.0058 0.0045 0.0050
6.6438 0.0224 0.0174 0.0196
6.7326 0.0369 0.0287 0.0324
6.8214 0.0311 0.0245 0.0289
6.9102 0.0172 0.0157 0.0198
6.9990 0.0234 0.0225 0.0219
7.0878 0.0584 0.0400 0.0301
7.1766 0.0973 0.0465 0.0318
7.2654 0.1047 0.0462 0.0311
7.3542 0.0858 0.0680 0.0426
7.4429 0.0689 0.0998 0.0594
7.5317 0.0612 0.1012 0.0612
7.6205 0.0797 0.0910 0.0611
7.7093 0.1300 0.1035 0.0738
7.7981 0.1531 0.1040 0.0719
7.8869 0.1066 0.0632 0.0408
7.9757 0.0364 0.0171 0.0093
8.0645 -0.0020 0.0034 -0.0016
8.1533 -0.0091 0.0149 0.0009
8.2421 -0.0060 0.0248 0.0042
8.3309 0.0065 0.0277 0.0076
8.4197 0.0348 0.0407 0.0168
8.5084 0.0605 0.0570 0.0257
8.5972 0.0584 0.0495 0.0235
8.6860 0.0435 0.0298 0.0183
8.7748 0.0415 0.0396 0.0267
8.8636 0.0446 0.1167 0.0574
8.9524 0.0443 0.2697 0.1160
9.0412 0.0437 0.3929 0.1688
9.1300 0.0337 0.3361 0.1496
9.2188 0.0138 0.1521 0.0728
9.3076 0.0051 0.0406 0.0335
9.3964 0.0179 0.0694 0.0669
9.4852 0.0374 0.1503 0.1115
9.5739 0.0482 0.2049 0.1191
9.6627 0.0542 0.2175 0.1091
9.7515 0.0584 0.1890 0.0993
9.8403 0.0619 0.1569 0.0882
9.9291 0.0841 0.1779 0.0905
10.0179 0.1219 0.2264 0.1046
10.1067 0.1392 0.2328 0.1068
10.1955 0.1221 0.1964 0.0948
10.2843 0.0839 0.1788 0.0907
10.3731 0.0537 0.2599 0.1261
10.4619 0.0595 0.4128 0.1874
10.5507 0.0757 0.4417 0.1915
10.6394 0.0582 0.2655 0.1107
10.7282 0.0205 0.0593 0.0223
10.8170 -0.0014 -0.0236 -0.0112
10.9058 -0.0050 0.0161 0.0103
10.9946 -0.0043 0.1202 0.0632
11.0834 -0.0019 0.1947 0.1008
11.1722 0.0110 0.1743 0.0868
11.2610 0.0362 0.1136 0.0486
11.3498 0.0601 0.0839 0.0252
11.4386 0.0755 0.0807 0.0148
11.5274 0.0813 0.0782 0.0069
11.6162 0.0642 0.0589 0.0093
11.7050 0.0284 0.0263 0.0367
11.7937 0.0024 0.0039 0.0765
11.8825 -0.0040 -0.0015 0.0841
11.9713 -0.0022 -0.0007 0.0480
12.0601 -0.0006 -0.0003 0.0097
12.1489 -0.0005 -0.0004 -0.0043
12.2377 -0.0016 -0.0008 -0.0041
12.3265 -0.0027 -0.0013 -0.0030
12.4153 0.0030 0.0012 -0.0016
12.5041 0.0238 0.0105 0.0072
12.5929 0.0486 0.0222 0.0302
12.6817 0.0499 0.0238 0.0595
12.7705 0.0257 0.0114 0.0690
12.8592 0.0029 -0.0044 0.0444
12.9480 -0.0031 -0.0032 0.0152
13.0368 0.0041 0.0419 0.0256
13.1256 0.0174 0.1263 0.0742
13.2144 0.0290 0.1991 0.1165
13.3032 0.0358 0.2355 0.1309
13.3920 0.0361 0.2378 0.1237
13.4808 0.0252 0.1952 0.0934
13.5696 0.0084 0.1416 0.0561
13.6584 -0.0020 0.1138 0.0346
13.7472 0.0008 0.1014 0.0265
13.8360 0.0173 0.1492 0.0466
13.9247 0.0355 0.3071 0.1204
14.0135 0.0395 0.4740 0.2086
14.1023 0.0372 0.5084 0.2324
14.1911 0.0456 0.4143 0.1844
14.2799 0.0508 0.2719 0.1175
14.3687 0.0342 0.1277 0.0584
14.4575 0.0102 0.0276 0.0228
14.5463 -0.0015 -0.0004 0.0291
14.6351 -0.0023 0.0104 0.0534
14.7239 -0.0009 0.0158 0.0516
14.8127 -0.0002 0.0081 0.0240
14.9015 -0.0000 0.0007 0.0022
14.9902 -0.0000 -0.0011 -0.0032
15.0790 -0.0000 -0.0006 -0.0017
15.1678 -0.0000 -0.0002 -0.0005
15.2566 -0.0000 -0.0002 -0.0006
15.3454 -0.0000 -0.0007 -0.0031
15.4342 -0.0000 -0.0021 -0.0090
15.5230 -0.0000 -0.0017 -0.0074
15.6118 0.0000 0.0086 0.0370
15.7006 0.0000 0.0316 0.1360
15.7894 0.0000 0.0483 0.2076
15.8782 0.0000 0.0385 0.1655
15.9670 0.0000 0.0145 0.0620
16.0557 -0.0000 -0.0001 -0.0016
16.1445 -0.0000 -0.0024 -0.0131
16.2333 -0.0000 -0.0011 -0.0056
16.3221 0.0000 -0.0002 0.0128
16.4109 0.0000 -0.0000 0.0412
16.4997 0.0000 -0.0000 0.0562
16.5885 0.0000 0.0000 0.0400
16.6773 0.0000 0.0000 0.0126
16.7661 -0.0000 -0.0000 -0.0014
16.8549 -0.0000 -0.0000 -0.0026
16.9437 -0.0000 -0.0000 -0.0010
17.0325 -0.0000 -0.0000 -0.0002
17.1212 -0.0000 -0.0000 -0.0000
17.2100 -0.0000 -0.0000 -0.0000
17.2988 -0.0000 -0.0000 -0.0000
17.3876 -0.0000 -0.0000 -0.0000
17.4764 -0.0000 -0.0000 -0.0000
17.5652 -0.0000 -0.0000 -0.0000
17.6540 -0.0000 -0.0000 -0.0000
17.7428 -0.0000 -0.0000 -0.0000
17.8316 0.0000 0.0000 0.0000
17.9204 0.0000 0.0000 0.0000
18.0092 0.0000 0.0000 0.0000
18.0980 0.0000 0.0000 0.0000
18.1868 0.0000 0.0000 0.0000
18.2755 0.0000 0.0000 0.0000
18.3643 0.0000 0.0000 0.0000
18.4531 0.0000 0.0000 0.0000
band
kpoint
spin
eigene
occ
-6.1844 1.0000
5.6465 1.0080
5.6465 1.0080
5.6465 1.0080
8.1958 -0.0000
8.1958 -0.0000
8.1958 -0.0000
8.7649 -0.0000
13.4133 0.0000
-5.6766 1.0000
2.6534 1.0000
5.0724 1.0000
5.0724 1.0000
7.7925 -0.0000
8.9879 -0.0000
8.9879 -0.0000
11.5187 0.0000
12.7378 0.0000
-4.3433 1.0000
-0.5577 1.0000
4.5288 1.0000
4.5289 1.0000
7.1915 -0.0000
9.0687 -0.0000
9.0687 -0.0000
13.4427 0.0000
14.6231 0.0000
-5.5015 1.0000
3.0023 1.0000
4.1812 1.0000
4.1813 1.0000
7.1155 -0.0000
9.5001 -0.0000
10.4898 -0.0000
10.4898 -0.0000
12.5968 0.0000
-4.3821 1.0000
0.3695 1.0000
3.0565 1.0000
3.6795 1.0000
7.4319 -0.0000
9.7202 -0.0000
10.5124 -0.0000
11.0514 -0.0000
15.7580 0.0000
-3.5209 1.0000
-0.9910 1.0000
2.2626 1.0000
3.9543 1.0000
7.7037 -0.0000
10.1998 -0.0000
10.4313 -0.0000
13.1559 0.0000
13.9220 0.0000
-4.8608 1.0000
1.1876 1.0000
2.6994 1.0000
4.8075 1.0000
8.4931 -0.0000
9.6061 -0.0000
9.9291 -0.0000
11.3010 0.0000
11.8076 0.0000
-3.5207 1.0000
-0.5039 1.0000
2.9923 1.0000
2.9923 1.0000
6.2622 -0.0040
6.9972 -0.0000
14.0674 0.0000
14.0675 0.0000
16.4531 0.0000
-2.3448 1.0000
-1.7417 1.0000
1.6608 1.0000
3.1082 1.0000
6.7089 -0.0000
8.7983 -0.0000
13.6436 0.0000
14.2107 0.0000
14.2490 0.0000
-3.0941 1.0000
-0.8820 1.0000
1.7417 1.0000
2.7100 1.0000
9.0315 -0.0000
9.4353 -0.0000
10.0150 -0.0000
13.3613 0.0000
14.0304 0.0000
ion
band
kpoint
spin
s
p
d
0.2047 0.0000 0.0000
0.2047 0.0000 0.0000
0.0000 0.2116 0.0301
0.0000 0.2116 0.0301
0.0000 0.2116 0.0301
0.0000 0.2116 0.0301
0.0000 0.2116 0.0301
0.0000 0.2116 0.0301
0.0000 0.1490 0.0328
0.0000 0.1490 0.0328
0.0000 0.1490 0.0328
0.0000 0.1490 0.0328
0.0000 0.1490 0.0328
0.0000 0.1490 0.0328
0.3483 0.0000 0.0000
0.3483 0.0000 0.0000
0.0000 0.0000 0.1424
0.0000 0.0000 0.1424
0.2027 0.0053 0.0003
0.2027 0.0053 0.0003
0.0843 0.1285 0.0132
0.0843 0.1285 0.0132
0.0000 0.2083 0.0217
0.0000 0.2083 0.0217
0.0000 0.2083 0.0217
0.0000 0.2083 0.0217
0.1387 0.0608 0.0277
0.1387 0.0608 0.0277
0.0000 0.1481 0.0416
0.0000 0.1481 0.0416
0.0000 0.1481 0.0416
0.0000 0.1481 0.0416
0.1396 0.1315 0.0163
0.1396 0.1315 0.0163
0.0000 0.0067 0.1164
0.0000 0.0067 0.1164
0.2064 0.0143 0.0023
0.2064 0.0143 0.0023
0.1031 0.0935 0.0033
0.1031 0.0935 0.0033
0.0000 0.2121 0.0139
0.0000 0.2121 0.0139
0.0000 0.2121 0.0139
0.0000 0.2121 0.0139
0.1755 0.0249 0.0312
0.1755 0.0249 0.0312
0.0000 0.1012 0.0560
0.0000 0.1012 0.0560
0.0000 0.1012 0.0560
0.0000 0.1012 0.0560
0.0034 0.0712 0.0155
0.0034 0.0712 0.0155
0.0000 0.0417 0.1154
0.0000 0.0417 0.1154
0.2014 0.0074 0.0004
0.2014 0.0074 0.0004
0.1353 0.1111 0.0166
0.1353 0.1111 0.0166
0.0000 0.1955 0.0148
0.0000 0.1955 0.0148
0.0000 0.1955 0.0148
0.0000 0.1955 0.0148
0.0338 0.0909 0.0332
0.0338 0.0909 0.0332
0.0771 0.0546 0.0441
0.0771 0.0546 0.0441
0.0000 0.1648 0.0520
0.0000 0.1648 0.0520
0.0000 0.1648 0.0520
0.0000 0.1648 0.0520
0.1350 0.0602 0.0529
0.1350 0.0602 0.0529
0.1995 0.0177 0.0016
0.1995 0.0177 0.0016
0.1370 0.0875 0.0074
0.1370 0.0875 0.0074
0.0306 0.1583 0.0107
0.0306 0.1583 0.0107
0.0000 0.1970 0.0095
0.0000 0.1970 0.0095
0.0441 0.0698 0.0413
0.0441 0.0698 0.0413
0.0379 0.0740 0.0509
0.0379 0.0740 0.0509
0.0512 0.1163 0.0501
0.0512 0.1163 0.0501
0.0000 0.1259 0.0647
0.0000 0.1259 0.0647
0.0000 0.0307 0.1322
0.0000 0.0307 0.1322
0.2099 0.0199 0.0036
0.2099 0.0199 0.0036
0.1259 0.0807 0.0032
0.1259 0.0807 0.0032
0.0339 0.1473 0.0078
0.0339 0.1473 0.0078
0.0000 0.2031 0.0104
0.0000 0.2031 0.0104
0.0616 0.0561 0.0432
0.0616 0.0561 0.0432
0.0551 0.1007 0.0505
0.0551 0.1007 0.0505
0.0000 0.1105 0.0609
0.0000 0.1105 0.0609
0.0151 0.1075 0.0649
0.0151 0.1075 0.0649
0.0248 0.1418 0.0433
0.0248 0.1418 0.0433
0.2007 0.0131 0.0011
0.2007 0.0131 0.0011
0.1335 0.0966 0.0098
0.1335 0.0966 0.0098
0.0126 0.1592 0.0089
0.0126 0.1592 0.0089
0.0000 0.2124 0.0173
0.0000 0.2124 0.0173
0.0823 0.0811 0.0370
0.0823 0.0811 0.0370
0.0000 0.1473 0.0405
0.0000 0.1473 0.0405
0.0307 0.1147 0.0573
0.0307 0.1147 0.0573
0.0674 0.0989 0.0322
0.0674 0.0989 0.0322
0.0000 0.0031 0.1111
0.0000 0.0031 0.1111
0.1926 0.0286 0.0023
0.1926 0.0286 0.0023
0.1778 0.0619 0.0073
0.1778 0.0619 0.0073
0.0000 0.1931 0.0044
0.0000 0.1931 0.0044
0.0000 0.1931 0.0044
0.0000 0.1931 0.0044
0.0508 0.0468 0.0397
0.0508 0.0468 0.0397
0.0455 0.0314 0.0477
0.0455 0.0314 0.0477
0.0000 0.1691 0.0685
0.0000 0.1691 0.0685
0.0000 0.1691 0.0685
0.0000 0.1691 0.0685
0.0000 0.0000 0.1423
0.0000 0.0000 0.1423
0.2012 0.0351 0.0047
0.2012 0.0351 0.0047
0.1805 0.0500 0.0047
0.1805 0.0500 0.0047
0.0005 0.1570 0.0038
0.0005 0.1570 0.0038
0.0000 0.1949 0.0049
0.0000 0.1949 0.0049
0.0504 0.0395 0.0439
0.0504 0.0395 0.0439
0.0302 0.0794 0.0503
0.0302 0.0794 0.0503
0.0000 0.1648 0.0532
0.0000 0.1648 0.0532
0.0397 0.1909 0.0234
0.0397 0.1909 0.0234
0.0276 0.0934 0.0941
0.0276 0.0934 0.0941
0.1998 0.0289 0.0034
0.1998 0.0289 0.0034
0.1803 0.0583 0.0063
0.1803 0.0583 0.0063
0.0065 0.1541 0.0046
0.0065 0.1541 0.0046
0.0015 0.1706 0.0075
0.0015 0.1706 0.0075
0.0266 0.0959 0.0489
0.0266 0.0959 0.0489
0.0093 0.0720 0.0606
0.0093 0.0720 0.0606
0.0647 0.0972 0.0422
0.0647 0.0972 0.0422
0.0196 0.1203 0.0603
0.0196 0.1203 0.0603
0.0028 0.1369 0.0840
0.0028 0.1369 0.0840
0.00000000 2.73454114 2.73454114
2.73454114 0.00000000 2.73454114
2.73454114 2.73454114 0.00000000
40.89624010
-0.18284603 0.18284603 0.18284603
0.18284603 -0.18284603 0.18284603
0.18284603 0.18284603 -0.18284603
0.37500000 0.37500000 0.37500000
0.62500000 0.62500000 0.62500000